# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 22:10:09 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: (3~{R})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CN2CCc3n(CCO)nc(C(=O)N[C@H](CC(O)=O)c4ccccc4)c3C2)c5ccccc15
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 9YB  9YB  '(3~{R})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid'  ligand  71  39  .  2021-08-06  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_9YB
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 9YB  C4   C  CR16  0  -0.402   -6.6448  -0.1575  -1.6131
 9YB  C5   C  CR16  0  -0.316   -5.2974  -0.1968  -2.0246
 9YB  C6   C  CR66  0  -0.018   -5.9833   1.1871   0.2932
 9YB  C11  C  CR66  0   0.096   -4.6307   1.1275  -0.1372
 9YB  C7   C  CR16  0  -0.285   -6.3090   1.9043   1.4674
 9YB  C8   C  CR16  0  -0.259   -5.3369   2.5439   2.1893
 9YB  C9   C  CR16  0  -0.246   -3.9963   2.4902   1.7681
 9YB  C10  C  CR16  0  -0.328   -3.6536   1.7963   0.6387
 9YB  C12  C  CR6   0   0.078   -4.2938   0.4184  -1.3287
 9YB  C13  C  CH2   0  -0.380   -2.8779   0.3548  -1.8324
 9YB  C3   C  CR6   0   0.342   -6.9892   0.5214  -0.4734
 9YB  C1   C  CH3   0  -0.435   -9.2843  -0.0271  -0.6913
 9YB  O2   O  O2    0  -0.462   -8.2394   0.6197   0.0069
 9YB  N14  N  NT    0  -0.423   -1.9786  -0.3426  -0.9310
 9YB  C15  C  CH2   0  -0.327   -0.5929  -0.1179  -1.3111
 9YB  C16  C  CR5   0  -0.179    0.2976  -0.9074  -0.4146
 9YB  C17  C  CH2   0  -0.289   -2.2966  -1.7523  -0.7907
 9YB  C18  C  CH2   0  -0.511   -1.5993  -2.3502   0.4303
 9YB  C19  C  CR5   0   0.439   -0.1819  -1.9145   0.3842
 9YB  N20  N  NR5   0  -0.346    0.8686  -2.3963   1.0842
 9YB  C21  C  CH2   0  -0.346    0.8696  -3.5033   2.0131
 9YB  C22  C  CH2   0  -0.144    1.1735  -4.8156   1.3052
 9YB  O23  O  OH1   0  -0.666    1.1624  -5.8259   2.2827
 9YB  N24  N  N     0  -0.311    1.9979  -1.7805   0.7758
 9YB  C25  C  CR5   0   0.105    1.6737  -0.8701  -0.1322
 9YB  C26  C  C     0   0.535    2.6807   0.0436  -0.7041
 9YB  O27  O  O     0  -0.479    2.3716   0.8765  -1.5459
 9YB  N28  N  NH1   0  -0.661    3.9315  -0.1109  -0.2365
 9YB  C29  C  CH1   0  -0.145    5.0181   0.7539  -0.6327
 9YB  C30  C  CH2   0  -0.604    6.3427   0.0594  -0.3394
 9YB  C37  C  C     0   0.558    6.5740  -1.1599  -1.1945
 9YB  O39  O  O     0  -0.435    6.0093  -1.3893  -2.2337
 9YB  O38  O  OH1   0  -0.592    7.5120  -1.9467  -0.6824
 9YB  C31  C  CR6   0   0.159    4.9696   2.1010   0.0590
 9YB  C32  C  CR16  0  -0.308    4.6412   2.2080   1.4069
 9YB  C33  C  CR16  0  -0.240    4.6414   3.4457   2.0357
 9YB  C34  C  CR16  0  -0.268    4.9728   4.5915   1.3233
 9YB  C35  C  CR16  0  -0.242    5.3036   4.4916  -0.0214
 9YB  C36  C  CR16  0  -0.308    5.2998   3.2520  -0.6477
 9YB  H1   H  HCR6  0   0.279   -7.3843  -0.6716  -2.2113
 9YB  H2   H  HCR6  0   0.253   -5.0569  -0.7424  -2.9296
 9YB  H3   H  HCR6  0   0.253   -7.3360   1.9528   1.8014
 9YB  H4   H  HCR6  0   0.256   -5.6000   3.0895   3.0861
 9YB  H5   H  HCR6  0   0.256   -3.2315   2.9956   2.3438
 9YB  H6   H  HCR6  0   0.256   -2.6164   1.7403   0.3421
 9YB  H7   H  HCH2  0   0.229   -2.8829  -0.0963  -2.8385
 9YB  H8   H  HCH2  0   0.246   -2.4897   1.3705  -1.9637
 9YB  H9   H  HCH3  0   0.230   -9.3970   0.3616  -1.7068
 9YB  H10  H  HCH3  0   0.230   -9.1288  -1.1079  -0.7434
 9YB  H11  H  HCH3  0   0.261  -10.1969   0.1715  -0.1351
 9YB  H13  H  HCH2  0   0.212   -0.4044  -0.3916  -2.3635
 9YB  H14  H  HCH2  0   0.248   -0.3727   0.9489  -1.2281
 9YB  H15  H  HCH2  0   0.257   -3.3736  -1.8635  -0.6695
 9YB  H16  H  HCH2  0   0.206   -2.0147  -2.3257  -1.6897
 9YB  H17  H  HCH2  0   0.263   -2.0815  -2.0016   1.3478
 9YB  H18  H  HCH2  0   0.259   -1.6946  -3.4382   0.4087
 9YB  H19  H  HCH2  0   0.279    1.6143  -3.2984   2.7813
 9YB  H20  H  HCH2  0   0.270   -0.1071  -3.5479   2.4961
 9YB  H21  H  HCH2  0   0.206    0.4202  -4.9884   0.5263
 9YB  H22  H  HCH2  0   0.208    2.1458  -4.7354   0.8038
 9YB  H23  H  HOH1  0   0.461    1.2972  -6.6710   1.8452
 9YB  H24  H  HNH1  0   0.405    4.0833  -0.7970   0.4878
 9YB  H25  H  HCH1  0   0.273    4.9465   0.9225  -1.7089
 9YB  H26  H  HCH2  0   0.317    7.1639   0.7554  -0.5358
 9YB  H27  H  HCH2  0   0.287    6.4232  -0.1988   0.7201
 9YB  H28  H  HOH1  0   0.481    7.6752  -2.6969  -1.2739
 9YB  H29  H  HCR6  0   0.244    4.3753   1.3232   1.9736
 9YB  H30  H  HCR6  0   0.256    4.3827   3.5160   3.0844
 9YB  H31  H  HCR6  0   0.256    4.9683   5.5567   1.8130
 9YB  H32  H  HCR6  0   0.256    5.5568   5.3798  -0.5858
 9YB  H33  H  HCR6  0   0.251    5.5501   3.1803  -1.7001

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 9YB  C9   C8   aromatic  1.406  0.020  1.406
 9YB  C9   C10  aromatic  1.369  0.020  1.369
 9YB  C8   C7   aromatic  1.369  0.020  1.369
 9YB  C10  C11  aromatic  1.416  0.020  1.416
 9YB  O23  C22  single    1.406  0.020  1.406
 9YB  C7   C6   aromatic  1.414  0.020  1.414
 9YB  C17  C18  single    1.528  0.020  1.528
 9YB  C17  N14  single    1.452  0.020  1.452
 9YB  C18  C19  single    1.484  0.020  1.484
 9YB  C11  C6   aromatic  1.421  0.020  1.421
 9YB  C11  C12  aromatic  1.427  0.020  1.427
 9YB  C22  C21  single    1.522  0.020  1.522
 9YB  C13  N14  single    1.452  0.020  1.452
 9YB  C13  C12  single    1.504  0.020  1.504
 9YB  C6   C3   aromatic  1.429  0.020  1.429
 9YB  N14  C15  single    1.454  0.020  1.454
 9YB  C21  N20  single    1.445  0.020  1.445
 9YB  C12  C5   aromatic  1.367  0.020  1.367
 9YB  C19  N20  aromatic  1.351  0.020  1.351
 9YB  C19  C16  aromatic  1.372  0.020  1.372
 9YB  N20  N24  aromatic  1.323  0.020  1.323
 9YB  C15  C16  single    1.490  0.020  1.490
 9YB  C3   O2   single    1.343  0.020  1.343
 9YB  C3   C4   aromatic  1.371  0.020  1.371
 9YB  C16  C25  aromatic  1.405  0.020  1.405
 9YB  C5   C4   aromatic  1.409  0.020  1.409
 9YB  O2   C1   single    1.413  0.020  1.413
 9YB  N24  C25  aromatic  1.326  0.020  1.326
 9YB  C25  C26  single    1.475  0.020  1.475
 9YB  C26  O27  double    1.224  0.020  1.224
 9YB  C26  N28  single    1.344  0.020  1.344
 9YB  O39  C37  double    1.205  0.020  1.205
 9YB  N28  C29  single    1.444  0.020  1.444
 9YB  C37  C30  single    1.507  0.020  1.507
 9YB  C37  O38  single    1.327  0.020  1.327
 9YB  C29  C30  single    1.524  0.020  1.524
 9YB  C29  C31  single    1.515  0.020  1.515
 9YB  C32  C31  aromatic  1.391  0.020  1.391
 9YB  C32  C33  aromatic  1.388  0.020  1.388
 9YB  C31  C36  aromatic  1.390  0.020  1.390
 9YB  C33  C34  aromatic  1.389  0.020  1.389
 9YB  C36  C35  aromatic  1.389  0.020  1.389
 9YB  C34  C35  aromatic  1.388  0.020  1.388
 9YB  C4   H1   single    0.930  0.020  1.080
 9YB  C5   H2   single    0.930  0.020  1.080
 9YB  C7   H3   single    0.930  0.020  1.080
 9YB  C8   H4   single    0.930  0.020  1.080
 9YB  C9   H5   single    0.930  0.020  1.080
 9YB  C10  H6   single    0.930  0.020  1.080
 9YB  C13  H7   single    0.970  0.020  1.090
 9YB  C13  H8   single    0.970  0.020  1.090
 9YB  C1   H9   single    0.970  0.020  1.090
 9YB  C1   H10  single    0.970  0.020  1.090
 9YB  C1   H11  single    0.970  0.020  1.090
 9YB  C15  H13  single    0.970  0.020  1.090
 9YB  C15  H14  single    0.970  0.020  1.090
 9YB  C17  H15  single    0.970  0.020  1.090
 9YB  C17  H16  single    0.970  0.020  1.090
 9YB  C18  H17  single    0.970  0.020  1.090
 9YB  C18  H18  single    0.970  0.020  1.090
 9YB  C21  H19  single    0.970  0.020  1.090
 9YB  C21  H20  single    0.970  0.020  1.090
 9YB  C22  H21  single    0.970  0.020  1.090
 9YB  C22  H22  single    0.970  0.020  1.090
 9YB  O23  H23  single    0.850  0.020  0.980
 9YB  N28  H24  single    0.860  0.020  1.020
 9YB  C29  H25  single    0.970  0.020  1.090
 9YB  C30  H26  single    0.970  0.020  1.090
 9YB  C30  H27  single    0.970  0.020  1.090
 9YB  O38  H28  single    0.850  0.020  0.980
 9YB  C32  H29  single    0.930  0.020  1.080
 9YB  C33  H30  single    0.930  0.020  1.080
 9YB  C34  H31  single    0.930  0.020  1.080
 9YB  C35  H32  single    0.930  0.020  1.080
 9YB  C36  H33  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 9YB  H1   C4   C3   121.58  3.000
 9YB  H1   C4   C5   118.62  3.000
 9YB  C3   C4   C5   119.79  3.000
 9YB  H2   C5   C12  119.25  3.000
 9YB  H2   C5   C4   118.03  3.000
 9YB  C12  C5   C4   122.72  3.000
 9YB  C3   C6   C7   121.30  3.000
 9YB  C3   C6   C11  119.21  3.000
 9YB  C7   C6   C11  119.48  3.000
 9YB  C12  C11  C10  121.97  3.000
 9YB  C12  C11  C6   119.91  3.000
 9YB  C10  C11  C6   118.12  3.000
 9YB  H3   C7   C8   119.38  3.000
 9YB  H3   C7   C6   119.88  3.000
 9YB  C8   C7   C6   120.74  3.000
 9YB  H4   C8   C9   119.95  3.000
 9YB  H4   C8   C7   119.98  3.000
 9YB  C9   C8   C7   120.07  3.000
 9YB  H5   C9   C10  119.90  3.000
 9YB  H5   C9   C8   119.77  3.000
 9YB  C10  C9   C8   120.33  3.000
 9YB  H6   C10  C9   119.55  3.000
 9YB  H6   C10  C11  119.19  3.000
 9YB  C9   C10  C11  121.25  3.000
 9YB  C13  C12  C11  121.53  3.000
 9YB  C13  C12  C5   120.09  3.000
 9YB  C11  C12  C5   118.38  3.000
 9YB  H8   C13  H7   105.76  3.000
 9YB  H8   C13  N14  107.48  3.000
 9YB  H7   C13  N14  111.89  3.000
 9YB  H8   C13  C12  109.55  3.000
 9YB  H7   C13  C12  108.58  3.000
 9YB  N14  C13  C12  113.29  3.000
 9YB  O2   C3   C6   115.42  3.000
 9YB  O2   C3   C4   124.59  3.000
 9YB  C6   C3   C4   119.99  3.000
 9YB  H11  C1   H10  108.93  3.000
 9YB  H11  C1   H9   108.89  3.000
 9YB  H10  C1   H9   108.79  3.000
 9YB  H11  C1   O2   106.51  3.000
 9YB  H10  C1   O2   111.77  3.000
 9YB  H9   C1   O2   111.86  3.000
 9YB  C1   O2   C3   118.56  3.000
 9YB  C17  N14  C15  112.58  3.000
 9YB  C15  N14  C13  110.71  3.000
 9YB  C17  N14  C13  113.00  3.000
 9YB  H14  C15  H13  106.27  3.000
 9YB  H14  C15  C16  110.56  3.000
 9YB  H13  C15  C16  109.90  3.000
 9YB  H14  C15  N14  108.85  3.000
 9YB  H13  C15  N14  111.94  3.000
 9YB  C16  C15  N14  109.28  3.000
 9YB  C25  C16  C19  104.16  3.000
 9YB  C25  C16  C15  133.79  3.000
 9YB  C19  C16  C15  122.04  3.000
 9YB  H16  C17  H15  106.87  3.000
 9YB  H16  C17  C18  109.35  3.000
 9YB  H15  C17  C18  108.80  3.000
 9YB  H16  C17  N14  111.72  3.000
 9YB  H15  C17  N14  109.04  3.000
 9YB  C18  C17  N14  110.93  3.000
 9YB  H18  C18  H17  107.19  3.000
 9YB  H18  C18  C19  112.04  3.000
 9YB  H17  C18  C19  110.71  3.000
 9YB  H18  C18  C17  109.52  3.000
 9YB  H17  C18  C17  110.16  3.000
 9YB  C19  C18  C17  107.23  3.000
 9YB  N20  C19  C18  128.46  3.000
 9YB  N20  C19  C16  106.96  3.000
 9YB  C18  C19  C16  124.58  3.000
 9YB  N24  N20  C21  120.39  3.000
 9YB  N24  N20  C19  112.15  3.000
 9YB  C21  N20  C19  127.35  3.000
 9YB  H20  C21  H19  107.92  3.000
 9YB  H20  C21  C22  110.46  3.000
 9YB  H19  C21  C22  110.71  3.000
 9YB  H20  C21  N20  108.39  3.000
 9YB  H19  C21  N20  108.04  3.000
 9YB  C22  C21  N20  111.21  3.000
 9YB  H22  C22  H21  107.19  3.000
 9YB  H22  C22  O23  112.17  3.000
 9YB  H21  C22  O23  112.02  3.000
 9YB  H22  C22  C21  109.06  3.000
 9YB  H21  C22  C21  109.21  3.000
 9YB  O23  C22  C21  107.14  3.000
 9YB  H23  O23  C22  108.32  3.000
 9YB  C25  N24  N20  105.70  3.000
 9YB  C26  C25  N24  121.59  3.000
 9YB  C26  C25  C16  127.38  3.000
 9YB  N24  C25  C16  111.03  3.000
 9YB  N28  C26  O27  123.54  3.000
 9YB  N28  C26  C25  115.42  3.000
 9YB  O27  C26  C25  121.05  3.000
 9YB  H24  N28  C29  119.40  3.000
 9YB  H24  N28  C26  117.88  3.000
 9YB  C29  N28  C26  122.41  3.000
 9YB  H25  C29  C31  108.09  3.000
 9YB  H25  C29  C30  108.49  3.000
 9YB  C31  C29  C30  110.19  3.000
 9YB  H25  C29  N28  108.28  3.000
 9YB  C31  C29  N28  112.53  3.000
 9YB  C30  C29  N28  109.17  3.000
 9YB  H27  C30  H26  105.59  3.000
 9YB  H27  C30  C37  110.33  3.000
 9YB  H26  C30  C37  107.31  3.000
 9YB  H27  C30  C29  110.98  3.000
 9YB  H26  C30  C29  109.14  3.000
 9YB  C37  C30  C29  113.14  3.000
 9YB  O38  C37  O39  123.46  3.000
 9YB  O38  C37  C30  111.67  3.000
 9YB  O39  C37  C30  124.85  3.000
 9YB  H28  O38  C37  110.02  3.000
 9YB  C36  C31  C32  119.00  3.000
 9YB  C36  C31  C29  119.77  3.000
 9YB  C32  C31  C29  121.20  3.000
 9YB  H29  C32  C33  119.41  3.000
 9YB  H29  C32  C31  120.11  3.000
 9YB  C33  C32  C31  120.48  3.000
 9YB  H30  C33  C34  120.01  3.000
 9YB  H30  C33  C32  119.78  3.000
 9YB  C34  C33  C32  120.21  3.000
 9YB  H31  C34  C35  120.22  3.000
 9YB  H31  C34  C33  120.17  3.000
 9YB  C35  C34  C33  119.61  3.000
 9YB  H32  C35  C36  119.86  3.000
 9YB  H32  C35  C34  120.12  3.000
 9YB  C36  C35  C34  120.02  3.000
 9YB  H33  C36  C35  119.75  3.000
 9YB  H33  C36  C31  119.57  3.000
 9YB  C35  C36  C31  120.68  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 9YB  CONST_01  C7   C6   C3   C4    180.00   0.0  0
 9YB  CONST_02  C11  C6   C3   C4      0.00   0.0  0
 9YB  CONST_03  C11  C12  C5   C4      0.00   0.0  0
 9YB  CONST_04  C10  C11  C12  C5    180.00   0.0  0
 9YB  CONST_05  C6   C11  C12  C5      0.00   0.0  0
 9YB  CONST_06  C6   C3   C4   C5      0.00   0.0  0
 9YB  CONST_07  C9   C8   C7   C6      0.00   0.0  0
 9YB  CONST_08  C9   C10  C11  C6      0.00   0.0  0
 9YB  CONST_09  C8   C9   C10  C11     0.00   0.0  0
 9YB  CONST_10  C8   C7   C6   C11     0.00   0.0  0
 9YB  CONST_11  C10  C9   C8   C7      0.00   0.0  0
 9YB  CONST_12  C10  C11  C6   C7      0.00   0.0  0
 9YB  CONST_13  C12  C11  C6   C7    180.00   0.0  0
 9YB  CONST_14  C3   C6   C7   C8    180.00   0.0  0
 9YB  CONST_15  C12  C11  C10  C9    180.00   0.0  0
 9YB  CONST_16  C3   C6   C11  C10   180.00   0.0  0
 9YB  CONST_17  C3   C6   C11  C12     0.00   0.0  0
 9YB  CONST_18  C3   C4   C5   C12     0.00   0.0  0
 9YB  CONST_19  N24  N20  C19  C16     0.00   0.0  0
 9YB  CONST_20  N20  N24  C25  C16     0.00   0.0  0
 9YB  CONST_21  C25  N24  N20  C19     0.00   0.0  0
 9YB  CONST_22  N24  C25  C16  C19     0.00   0.0  0
 9YB  CONST_23  C25  C16  C19  N20     0.00   0.0  0
 9YB  CONST_24  C34  C33  C32  C31     0.00   0.0  0
 9YB  CONST_25  C34  C35  C36  C31     0.00   0.0  0
 9YB  CONST_26  C35  C36  C31  C32     0.00   0.0  0
 9YB  CONST_27  C35  C34  C33  C32     0.00   0.0  0
 9YB  CONST_28  C36  C31  C32  C33     0.00   0.0  0
 9YB  CONST_29  C36  C35  C34  C33     0.00   0.0  0
 9YB  CONST_30  C13  C12  C5   C4    180.00   0.0  0
 9YB  CONST_31  O2   C3   C4   C5    180.00   0.0  0
 9YB  CONST_32  C13  C12  C11  C6    180.00   0.0  0
 9YB  CONST_33  O2   C3   C6   C11   180.00   0.0  0
 9YB  CONST_34  O2   C3   C6   C7      0.00   0.0  0
 9YB  CONST_35  C13  C12  C11  C10     0.00   0.0  0
 9YB  CONST_36  C26  C25  C16  C15     0.00   0.0  0
 9YB  CONST_37  C21  N20  C19  C16   180.00   0.0  0
 9YB  CONST_38  C21  N20  C19  C18     0.00   0.0  0
 9YB  CONST_39  C26  C25  C16  C19   180.00   0.0  0
 9YB  CONST_40  C26  C25  N24  N20   180.00   0.0  0
 9YB  CONST_41  C25  N24  N20  C21   180.00   0.0  0
 9YB  CONST_42  C33  C32  C31  C29   180.00   0.0  0
 9YB  CONST_43  C35  C36  C31  C29   180.00   0.0  0
 9YB  CONST_44  H4   C8   C7   C6    180.00   0.0  0
 9YB  CONST_45  H6   C10  C11  C6    180.00   0.0  0
 9YB  CONST_46  H1   C4   C3   C6    180.00   0.0  0
 9YB  CONST_47  H5   C9   C10  C11   180.00   0.0  0
 9YB  CONST_48  H3   C7   C6   C11   180.00   0.0  0
 9YB  CONST_49  H2   C5   C12  C11   180.00   0.0  0
 9YB  CONST_50  H30  C33  C32  C31   180.00   0.0  0
 9YB  CONST_51  H32  C35  C36  C31   180.00   0.0  0
 9YB  CONST_52  H33  C36  C31  C32   180.00   0.0  0
 9YB  CONST_53  H31  C34  C33  C32   180.00   0.0  0
 9YB  CONST_54  H29  C32  C33  C34   180.00   0.0  0
 9YB  CONST_55  C29  N28  C26  C25   180.00   0.0  0
 9YB  CONST_56  H24  N28  C26  C25     0.00   0.0  0
 9YB  CONST_57  C29  N28  C26  O27     0.00   0.0  0
 9YB  CONST_58  H28  O38  C37  C30   180.00   0.0  0
 9YB  Var_01    C19  C18  C17  N14   -47.46  30.0  1
 9YB  Var_02    C19  C16  C15  N14    14.75  30.0  1
 9YB  Var_03    C18  C17  N14  C15    69.46  30.0  1
 9YB  Var_04    C17  C18  C19  C16    14.54  30.0  1
 9YB  Var_05    C17  N14  C15  C16   -49.28  30.0  1
 9YB  Var_06    N14  C13  C12  C5   -116.63  30.0  2
 9YB  Var_07    O27  C26  C25  C16    -1.60  30.0  2
 9YB  Var_08    C22  C21  N20  C19    90.18  30.0  2
 9YB  Var_09    O23  C22  C21  N20   179.60  30.0  1
 9YB  Var_10    H9   C1   O2   C3    -61.56  30.0  3
 9YB  Var_11    O39  C37  C30  C29    19.55  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 9YB  chir_01  C29  N28  C30  C31  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 9YB  plan-1  C29  0.020
 9YB  plan-1  C31  0.020
 9YB  plan-1  C32  0.020
 9YB  plan-1  C33  0.020
 9YB  plan-1  C34  0.020
 9YB  plan-1  C35  0.020
 9YB  plan-1  C36  0.020
 9YB  plan-1  H29  0.020
 9YB  plan-1  H30  0.020
 9YB  plan-1  H31  0.020
 9YB  plan-1  H32  0.020
 9YB  plan-1  H33  0.020
 9YB  plan-2  C15  0.020
 9YB  plan-2  C16  0.020
 9YB  plan-2  C18  0.020
 9YB  plan-2  C19  0.020
 9YB  plan-2  N20  0.020
 9YB  plan-2  C21  0.020
 9YB  plan-2  N24  0.020
 9YB  plan-2  C25  0.020
 9YB  plan-2  C26  0.020
 9YB  plan-3  C4   0.020
 9YB  plan-3  C5   0.020
 9YB  plan-3  C6   0.020
 9YB  plan-3  C11  0.020
 9YB  plan-3  C7   0.020
 9YB  plan-3  C8   0.020
 9YB  plan-3  C9   0.020
 9YB  plan-3  C10  0.020
 9YB  plan-3  C12  0.020
 9YB  plan-3  C13  0.020
 9YB  plan-3  C3   0.020
 9YB  plan-3  O2   0.020
 9YB  plan-3  H1   0.020
 9YB  plan-3  H2   0.020
 9YB  plan-3  H3   0.020
 9YB  plan-3  H4   0.020
 9YB  plan-3  H5   0.020
 9YB  plan-3  H6   0.020
 9YB  plan-4  C25  0.020
 9YB  plan-4  C26  0.020
 9YB  plan-4  O27  0.020
 9YB  plan-4  N28  0.020
 9YB  plan-4  C29  0.020
 9YB  plan-4  H24  0.020
 9YB  plan-5  C30  0.020
 9YB  plan-5  C37  0.020
 9YB  plan-5  O39  0.020
 9YB  plan-5  O38  0.020
 9YB  plan-5  H28  0.020

